Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: W bcc EAM_Dynamo_MarinicaVentelonGilbert_2013EAM3_W__MO_706622909913_000 [3.187376655638218] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.93688328 0. 0. ] [ 0. 15.93688328 0. ] [ 0. 0. 15.93688328]] Unrelaxed Cell Vector: [15.93688327819109, 0.0, 15.93688327819109, 0.0, 0.0, 15.93688327819109] Unrelaxed Cell Energy: -2224.806073082358 Energy of Unrelaxed Cell With Vacancy: -2224.806073082358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:55 -2211.434359* 0.4850 FIRE: 1 18:33:55 -2211.454130* 0.4260 FIRE: 2 18:33:55 -2211.484948* 0.3207 FIRE: 3 18:33:55 -2211.514469* 0.1874 FIRE: 4 18:33:55 -2211.532995* 0.0926 FIRE: 5 18:33:55 -2211.537622* 0.0689 FIRE: 6 18:33:55 -2211.537987* 0.0660 FIRE: 7 18:33:55 -2211.538660* 0.0602 FIRE: 8 18:33:55 -2211.539535* 0.0518 FIRE: 9 18:33:55 -2211.540475* 0.0412 FIRE: 10 18:33:55 -2211.541339* 0.0306 FIRE: 11 18:33:55 -2211.542001* 0.0191 FIRE: 12 18:33:55 -2211.542383* 0.0118 FIRE: 13 18:33:55 -2211.542472* 0.0133 FIRE: 14 18:33:55 -2211.542478* 0.0131 FIRE: 15 18:33:55 -2211.542488* 0.0128 FIRE: 16 18:33:55 -2211.542503* 0.0124 FIRE: 17 18:33:55 -2211.542522* 0.0117 FIRE: 18 18:33:55 -2211.542544* 0.0110 FIRE: 19 18:33:55 -2211.542568* 0.0101 FIRE: 20 18:33:55 -2211.542592* 0.0091 FIRE: 21 18:33:55 -2211.542619* 0.0079 FIRE: 22 18:33:55 -2211.542645* 0.0065 FIRE: 23 18:33:55 -2211.542670* 0.0048 FIRE: 24 18:33:55 -2211.542691* 0.0035 FIRE: 25 18:33:55 -2211.542704* 0.0044 FIRE: 26 18:33:55 -2211.542711* 0.0050 FIRE: 27 18:33:55 -2211.542712* 0.0052 FIRE: 28 18:33:55 -2211.542713* 0.0052 FIRE: 29 18:33:55 -2211.542714* 0.0051 FIRE: 30 18:33:55 -2211.542716* 0.0049 FIRE: 31 18:33:55 -2211.542718* 0.0047 FIRE: 32 18:33:55 -2211.542721* 0.0044 FIRE: 33 18:33:55 -2211.542723* 0.0041 FIRE: 34 18:33:55 -2211.542726* 0.0037 FIRE: 35 18:33:55 -2211.542729* 0.0032 FIRE: 36 18:33:55 -2211.542732* 0.0027 FIRE: 37 18:33:55 -2211.542735* 0.0020 FIRE: 38 18:33:55 -2211.542736* 0.0013 FIRE: 39 18:33:55 -2211.542737* 0.0012 FIRE: 40 18:33:55 -2211.542737* 0.0012 FIRE: 41 18:33:55 -2211.542737* 0.0012 FIRE: 42 18:33:55 -2211.542737* 0.0011 FIRE: 43 18:33:55 -2211.542737* 0.0011 FIRE: 44 18:33:55 -2211.542737* 0.0011 FIRE: 45 18:33:55 -2211.542738* 0.0010 FIRE: 46 18:33:55 -2211.542738* 0.0010 FIRE: 47 18:33:55 -2211.542738* 0.0010 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363549 Iterations: 311 Function evaluations: 577 Current VFE: 4.363549158153091 Energy of Supercell: -2224.806073082358 Unrelaxed Cell Volume: 4047.717324798823 Current Relaxed Cell Volume: 4046.1165104996653 Current Relaxation Volume: 1.6008142991577188 Current Cell: [[1.59347822e+01 0.00000000e+00 0.00000000e+00] [9.92184611e-06 1.59347824e+01 0.00000000e+00] [1.04367973e-05 2.77669966e-05 1.59347816e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:05 -2211.543300* 0.0019 FIRE: 1 18:34:05 -2211.543300* 0.0017 FIRE: 2 18:34:05 -2211.543301* 0.0012 FIRE: 3 18:34:05 -2211.543301* 0.0006 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363547 Iterations: 171 Function evaluations: 359 Current VFE: 4.363547354419097 Energy of Supercell: -2224.806073082358 Unrelaxed Cell Volume: 4047.717324798823 Current Relaxed Cell Volume: 4046.1148445728454 Current Relaxation Volume: 1.6024802259776152 Current Cell: [[1.59347797e+01 0.00000000e+00 0.00000000e+00] [9.81823879e-06 1.59347801e+01 0.00000000e+00] [1.54937230e-05 3.65172874e-06 1.59347798e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:12 -2211.543301* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363547 Iterations: 193 Function evaluations: 393 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:16 -2211.543301* 0.0006 FIRE: 1 18:34:16 -2211.543302* 0.0006 FIRE: 2 18:34:16 -2211.543302* 0.0005 FIRE: 3 18:34:16 -2211.543302* 0.0004 FIRE: 4 18:34:16 -2211.543302* 0.0002 FIRE: 5 18:34:16 -2211.543302* 0.0001 FIRE: 6 18:34:16 -2211.543302* 0.0001 FIRE: 7 18:34:17 -2211.543302* 0.0001 FIRE: 8 18:34:17 -2211.543302* 0.0001 FIRE: 9 18:34:17 -2211.543302* 0.0001 FIRE: 10 18:34:17 -2211.543302* 0.0001 FIRE: 11 18:34:17 -2211.543302* 0.0001 FIRE: 12 18:34:17 -2211.543302* 0.0001 FIRE: 13 18:34:17 -2211.543302* 0.0000 FIRE: 14 18:34:17 -2211.543302* 0.0000 FIRE: 15 18:34:17 -2211.543302* 0.0000 FIRE: 16 18:34:17 -2211.543302* 0.0000 FIRE: 17 18:34:17 -2211.543302* 0.0000 FIRE: 18 18:34:17 -2211.543302* 0.0000 FIRE: 19 18:34:17 -2211.543302* 0.0000 FIRE: 20 18:34:17 -2211.543302* 0.0000 Optimization terminated successfully. Current function value: 4.363547 Iterations: 264 Function evaluations: 544 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.363546722212504 Vacancy Formation Energy (unrelaxed): 4.47248938114717 Unrelaxed Cell Volume: 4047.717324798823 Relaxed Cell Volume: 4046.1148445728454 Relaxation Volume: 1.6024802259776152 Relaxed Cell Vector: [15.934779646076578, 1.500061291226388e-06, 15.934779736411073, -4.1036570422198597e-07, 6.192742701962719e-06, 15.934779655958987] Unrelaxed Cell Vector: [15.93688327819109, 0.0, 15.93688327819109, 0.0, 0.0, 15.93688327819109] Relaxed Cell: [[ 1.59347796e+01 0.00000000e+00 0.00000000e+00] [ 1.50006129e-06 1.59347797e+01 0.00000000e+00] [-4.10365704e-07 6.19274270e-06 1.59347797e+01]] Unrelaxed Cell: [[15.93688328 0. 0. ] [ 0. 15.93688328 0. ] [ 0. 0. 15.93688328]] Supercell Size: 6 Unrelaxed Cell: [[19.12425993 0. 0. ] [ 0. 19.12425993 0. ] [ 0. 0. 19.12425993]] Unrelaxed Cell Vector: [19.124259933829308, 0.0, 19.124259933829308, 0.0, 0.0, 19.124259933829308] Unrelaxed Cell Energy: -3844.464894287779 Energy of Unrelaxed Cell With Vacancy: -3844.464894287779 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:27 -3831.093181* 0.4850 FIRE: 1 18:34:27 -3831.112951* 0.4260 FIRE: 2 18:34:27 -3831.143769* 0.3207 FIRE: 3 18:34:27 -3831.173291* 0.1874 FIRE: 4 18:34:27 -3831.191816* 0.0925 FIRE: 5 18:34:27 -3831.196446* 0.0689 FIRE: 6 18:34:27 -3831.196812* 0.0660 FIRE: 7 18:34:27 -3831.197487* 0.0602 FIRE: 8 18:34:27 -3831.198364* 0.0518 FIRE: 9 18:34:27 -3831.199308* 0.0413 FIRE: 10 18:34:27 -3831.200176* 0.0307 FIRE: 11 18:34:27 -3831.200846* 0.0193 FIRE: 12 18:34:27 -3831.201237* 0.0122 FIRE: 13 18:34:27 -3831.201343* 0.0133 FIRE: 14 18:34:27 -3831.201349* 0.0132 FIRE: 15 18:34:27 -3831.201360* 0.0128 FIRE: 16 18:34:27 -3831.201377* 0.0124 FIRE: 17 18:34:27 -3831.201398* 0.0118 FIRE: 18 18:34:27 -3831.201422* 0.0110 FIRE: 19 18:34:27 -3831.201449* 0.0102 FIRE: 20 18:34:27 -3831.201476* 0.0092 FIRE: 21 18:34:27 -3831.201507* 0.0080 FIRE: 22 18:34:27 -3831.201538* 0.0066 FIRE: 23 18:34:27 -3831.201569* 0.0050 FIRE: 24 18:34:27 -3831.201596* 0.0040 FIRE: 25 18:34:27 -3831.201618* 0.0048 FIRE: 26 18:34:27 -3831.201634* 0.0055 FIRE: 27 18:34:27 -3831.201646* 0.0057 FIRE: 28 18:34:27 -3831.201656* 0.0054 FIRE: 29 18:34:27 -3831.201666* 0.0045 FIRE: 30 18:34:27 -3831.201676* 0.0034 FIRE: 31 18:34:27 -3831.201680* 0.0023 FIRE: 32 18:34:27 -3831.201680* 0.0023 FIRE: 33 18:34:27 -3831.201681* 0.0022 FIRE: 34 18:34:27 -3831.201683* 0.0020 FIRE: 35 18:34:27 -3831.201685* 0.0018 FIRE: 36 18:34:27 -3831.201687* 0.0016 FIRE: 37 18:34:27 -3831.201689* 0.0013 FIRE: 38 18:34:28 -3831.201691* 0.0012 FIRE: 39 18:34:28 -3831.201693* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363655 Iterations: 265 Function evaluations: 522 Current VFE: 4.3636551159102055 Energy of Supercell: -3844.464894287779 Unrelaxed Cell Volume: 6994.455537252372 Current Relaxed Cell Volume: 6992.8645431659 Current Relaxation Volume: 1.5909940864721648 Current Cell: [[1.91228091e+01 0.00000000e+00 0.00000000e+00] [3.75390389e-05 1.91228107e+01 0.00000000e+00] [3.43033169e-05 1.32475246e-05 1.91228096e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:33 -3831.202015* 0.0012 FIRE: 1 18:34:33 -3831.202016* 0.0011 FIRE: 2 18:34:33 -3831.202017* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363653 Iterations: 221 Function evaluations: 435 Current VFE: 4.363653041416001 Energy of Supercell: -3844.464894287779 Unrelaxed Cell Volume: 6994.455537252372 Current Relaxed Cell Volume: 6992.863660958365 Current Relaxation Volume: 1.5918762940073066 Current Cell: [[1.91228110e+01 0.00000000e+00 0.00000000e+00] [3.48061883e-06 1.91228065e+01 0.00000000e+00] [3.41556125e-06 1.88486579e-05 1.91228094e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:40 -3831.202017* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363653 Iterations: 174 Function evaluations: 380 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:49 -3831.202017* 0.0009 FIRE: 1 18:34:49 -3831.202017* 0.0008 FIRE: 2 18:34:49 -3831.202018* 0.0007 FIRE: 3 18:34:49 -3831.202019* 0.0006 FIRE: 4 18:34:49 -3831.202020* 0.0004 FIRE: 5 18:34:49 -3831.202020* 0.0002 FIRE: 6 18:34:49 -3831.202021* 0.0002 FIRE: 7 18:34:49 -3831.202021* 0.0002 FIRE: 8 18:34:49 -3831.202021* 0.0002 FIRE: 9 18:34:49 -3831.202021* 0.0002 FIRE: 10 18:34:49 -3831.202021* 0.0001 FIRE: 11 18:34:49 -3831.202021* 0.0001 FIRE: 12 18:34:49 -3831.202021* 0.0001 FIRE: 13 18:34:49 -3831.202021* 0.0001 FIRE: 14 18:34:49 -3831.202021* 0.0000 FIRE: 15 18:34:49 -3831.202021* 0.0000 FIRE: 16 18:34:49 -3831.202021* 0.0000 FIRE: 17 18:34:49 -3831.202021* 0.0000 FIRE: 18 18:34:49 -3831.202021* 0.0000 FIRE: 19 18:34:49 -3831.202021* 0.0000 FIRE: 20 18:34:49 -3831.202021* 0.0000 Optimization terminated successfully. Current function value: 4.363649 Iterations: 228 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.363649382963104 Vacancy Formation Energy (unrelaxed): 4.472489381205833 Unrelaxed Cell Volume: 6994.455537252372 Relaxed Cell Volume: 6992.863660958365 Relaxation Volume: 1.5918762940073066 Relaxed Cell Vector: [19.122807290372975, 3.780631412218326e-06, 19.12280751818125, 4.49389305622193e-06, 5.42167436920229e-07, 19.12280732397584] Unrelaxed Cell Vector: [19.124259933829308, 0.0, 19.124259933829308, 0.0, 0.0, 19.124259933829308] Relaxed Cell: [[1.91228073e+01 0.00000000e+00 0.00000000e+00] [3.78063141e-06 1.91228075e+01 0.00000000e+00] [4.49389306e-06 5.42167437e-07 1.91228073e+01]] Unrelaxed Cell: [[19.12425993 0. 0. ] [ 0. 19.12425993 0. ] [ 0. 0. 19.12425993]] Supercell Size: 7 Unrelaxed Cell: [[22.31163659 0. 0. ] [ 0. 22.31163659 0. ] [ 0. 0. 22.31163659]] Unrelaxed Cell Vector: [22.311636589467525, 0.0, 22.311636589467525, 0.0, 0.0, 22.311636589467525] Unrelaxed Cell Energy: -6104.867864541188 Energy of Unrelaxed Cell With Vacancy: -6104.867864541188 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:02 -6091.496151* 0.4850 FIRE: 1 18:35:02 -6091.515921* 0.4260 FIRE: 2 18:35:02 -6091.546739* 0.3207 FIRE: 3 18:35:02 -6091.576261* 0.1874 FIRE: 4 18:35:02 -6091.594786* 0.0925 FIRE: 5 18:35:02 -6091.599417* 0.0689 FIRE: 6 18:35:02 -6091.599783* 0.0660 FIRE: 7 18:35:03 -6091.600458* 0.0602 FIRE: 8 18:35:03 -6091.601335* 0.0518 FIRE: 9 18:35:03 -6091.602280* 0.0413 FIRE: 10 18:35:03 -6091.603149* 0.0307 FIRE: 11 18:35:03 -6091.603820* 0.0193 FIRE: 12 18:35:03 -6091.604214* 0.0122 FIRE: 13 18:35:03 -6091.604324* 0.0133 FIRE: 14 18:35:03 -6091.604330* 0.0132 FIRE: 15 18:35:03 -6091.604342* 0.0128 FIRE: 16 18:35:03 -6091.604359* 0.0124 FIRE: 17 18:35:03 -6091.604381* 0.0118 FIRE: 18 18:35:03 -6091.604406* 0.0110 FIRE: 19 18:35:03 -6091.604433* 0.0102 FIRE: 20 18:35:03 -6091.604462* 0.0092 FIRE: 21 18:35:03 -6091.604494* 0.0080 FIRE: 22 18:35:03 -6091.604527* 0.0066 FIRE: 23 18:35:03 -6091.604560* 0.0051 FIRE: 24 18:35:03 -6091.604591* 0.0042 FIRE: 25 18:35:03 -6091.604617* 0.0048 FIRE: 26 18:35:03 -6091.604637* 0.0056 FIRE: 27 18:35:03 -6091.604654* 0.0059 FIRE: 28 18:35:03 -6091.604670* 0.0056 FIRE: 29 18:35:03 -6091.604688* 0.0047 FIRE: 30 18:35:03 -6091.604705* 0.0035 FIRE: 31 18:35:03 -6091.604716* 0.0023 FIRE: 32 18:35:03 -6091.604714* 0.0023 FIRE: 33 18:35:03 -6091.604715* 0.0023 FIRE: 34 18:35:03 -6091.604716* 0.0022 FIRE: 35 18:35:03 -6091.604718* 0.0021 FIRE: 36 18:35:03 -6091.604720* 0.0019 FIRE: 37 18:35:03 -6091.604722* 0.0018 FIRE: 38 18:35:03 -6091.604724* 0.0016 FIRE: 39 18:35:03 -6091.604726* 0.0014 FIRE: 40 18:35:03 -6091.604729* 0.0012 FIRE: 41 18:35:03 -6091.604731* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363707 Iterations: 381 Function evaluations: 689 Current VFE: 4.363707069142038 Energy of Supercell: -6104.867864541188 Unrelaxed Cell Volume: 11106.93633924798 Current Relaxed Cell Volume: 11105.347553859143 Current Relaxation Volume: 1.588785388838005 Current Cell: [[ 2.23105718e+01 0.00000000e+00 0.00000000e+00] [ 1.58493906e-06 2.23105738e+01 0.00000000e+00] [-2.92134637e-07 2.06579762e-06 2.23105725e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:17 -6091.604933* 0.0011 FIRE: 1 18:35:17 -6091.604934* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363706 Iterations: 133 Function evaluations: 313 Current VFE: 4.363706499888394 Energy of Supercell: -6104.867864541188 Unrelaxed Cell Volume: 11106.93633924798 Current Relaxed Cell Volume: 11105.347247134945 Current Relaxation Volume: 1.5890921130358038 Current Cell: [[ 2.23105718e+01 0.00000000e+00 0.00000000e+00] [ 1.58484472e-06 2.23105733e+01 0.00000000e+00] [-2.90089498e-07 2.06735571e-06 2.23105723e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:24 -6091.604934* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.363706 Iterations: 124 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:32 -6091.604934* 0.0010 FIRE: 1 18:35:32 -6091.604934* 0.0009 FIRE: 2 18:35:32 -6091.604935* 0.0008 FIRE: 3 18:35:32 -6091.604936* 0.0007 FIRE: 4 18:35:32 -6091.604937* 0.0004 FIRE: 5 18:35:32 -6091.604937* 0.0003 FIRE: 6 18:35:32 -6091.604938* 0.0002 FIRE: 7 18:35:32 -6091.604937* 0.0002 FIRE: 8 18:35:32 -6091.604937* 0.0002 FIRE: 9 18:35:32 -6091.604937* 0.0002 FIRE: 10 18:35:32 -6091.604937* 0.0002 FIRE: 11 18:35:32 -6091.604938* 0.0002 FIRE: 12 18:35:32 -6091.604938* 0.0002 FIRE: 13 18:35:32 -6091.604938* 0.0002 FIRE: 14 18:35:32 -6091.604938* 0.0001 FIRE: 15 18:35:32 -6091.604938* 0.0001 FIRE: 16 18:35:32 -6091.604938* 0.0001 FIRE: 17 18:35:32 -6091.604938* 0.0001 FIRE: 18 18:35:32 -6091.604938* 0.0001 FIRE: 19 18:35:32 -6091.604938* 0.0001 FIRE: 20 18:35:32 -6091.604938* 0.0001 Optimization terminated successfully. Current function value: 4.363703 Iterations: 198 Function evaluations: 451 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.363702586840191 Vacancy Formation Energy (unrelaxed): 4.472489381168089 Unrelaxed Cell Volume: 11106.93633924798 Relaxed Cell Volume: 11105.347247134945 Relaxation Volume: 1.5890921130358038 Relaxed Cell Vector: [22.310571206618263, 1.6180091521905904e-06, 22.310570270865874, -2.839170383764944e-07, 2.119097017931147e-06, 22.31057102735324] Unrelaxed Cell Vector: [22.311636589467525, 0.0, 22.311636589467525, 0.0, 0.0, 22.311636589467525] Relaxed Cell: [[ 2.23105712e+01 0.00000000e+00 0.00000000e+00] [ 1.61800915e-06 2.23105703e+01 0.00000000e+00] [-2.83917038e-07 2.11909702e-06 2.23105710e+01]] Unrelaxed Cell: [[22.31163659 0. 0. ] [ 0. 22.31163659 0. ] [ 0. 0. 22.31163659]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [4.47248938114717, 4.472489381205833, 4.472489381168089] Formation Energy By Size: [4.363546722212504, 4.363649382963104, 4.363702586840191] Relaxation Volume By Size: [1.6024802259776152, 1.5918762940073066, 1.5890921130358038] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.47248938 4.47248938] Fitting Results: (array([ 4.47248938e+00, -1.74053341e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.36354672 4.36364938] Fitting Results: (array([ 4.3637904 , -0.03045978]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.60248023 1.59187629] Fitting Results: (array([1.57731045, 3.14622157]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.47248938 4.47248938] Fitting Results: (array([4.47248938e+00, 2.20185841e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.36364938 4.36370259] Fitting Results: (array([ 4.36379308, -0.03103755]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.59187629 1.58909211] Fitting Results: (array([1.58435681, 1.62420787]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.47248938 4.47248938 4.47248938] Fitting Results: (array([ 4.47248938e+00, -5.96184800e-09]), array([1.29210162e-21]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.36354672 4.36364938 4.36370259] Fitting Results: (array([ 4.3637916 , -0.03062749]), array([2.7751211e-13]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.60248023 1.59187629 1.58909211] Fitting Results: (array([1.58046932, 2.7044358 ]), array([1.9258119e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.47248938 4.47248938 4.47248938] Fitting Results: (array([ 4.47248938e+00, 2.33460202e-07, -1.02065952e-06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.36354672 4.36364938 4.36370259] Fitting Results: (array([ 4.36379588, -0.03413627, 0.014958 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.60248023 1.59187629 1.58909211] Fitting Results: (array([ 1.59174413, -6.53877257, 39.4039255 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.47248938 4.47248938 4.47248938] Fitting Results: (array([ 4.47248938e+00, 1.18472582e-07, -2.39268761e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.36354672 4.36364938 4.36370259] Fitting Results: (array([ 4.36379511, -0.0324511 , 0.03506539]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.60248023 1.59187629 1.58909211] Fitting Results: (array([ 1.58971707, -2.09952174, 92.37290421]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.47248938 4.47248938 4.47248938] Fitting Results: (array([ 4.47248938e+00, 8.05208492e-08, -7.75367518e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.36354672 4.36364938 4.36370259] Fitting Results: (array([ 4.36379461, -0.03189491, 0.11363189]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.60248023 1.59187629 1.58909211] Fitting Results: (array([ 1.58839716, -0.63434436, 299.34099739]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[4.472489381286414, 4.472489381103894], [4.472489381204591], [4.472489380912544], [4.47248938096505], [4.4724893809992405]] Formation Energy Fits By Size: [[4.363790400477662, 4.363793075324057], [4.363791599604807], [4.3637958795984995], [4.363795110114479], [4.363794609066256]] Relaxation Volume Fits By Size: [[1.577310453388751, 1.5843568131157675], [1.5804693193443504], [1.591744125732801], [1.5897170705602481], [1.5883971569959383]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 4.472489381103894 "source-unit" "eV" "source-std-uncert-value" 3.913048208363878e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-c" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.899224292331633 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 4.363793075324057 "source-unit" "eV" "source-std-uncert-value" 4.814135581322584e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-c" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" 8.899224292331633 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.5843568131157675 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007785776363999166 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-b" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-c" { "source-value" 3.187376655638218 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } ]